3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide

C10H11ClN2O5 — CID 82780451

IUPAC3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
SMILESO=C(NC(CO)CO)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H11ClN2O5/c11-8-3-6(1-2-9(8)13(17)18)10(16)12-7(4-14)5-15/h1-3,7,14-15H,4-5H2,(H,12,16)
InChIKeyJZVKOKSJLZALRA-UHFFFAOYSA-N
MW274.66 g/mol
LogP0.33
Rot. Bonds5

About 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide

3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide (PubChem CID 82780451) has the molecular formula C10H11ClN2O5 and a molecular weight of 274.66 g/mol. Its IUPAC name is 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
PubChem CID82780451
Molecular FormulaC10H11ClN2O5
Molecular Weight274.66 g/mol
Exact Mass274.04
IUPAC Name3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
SMILESO=C(NC(CO)CO)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H11ClN2O5/c11-8-3-6(1-2-9(8)13(17)18)10(16)12-7(4-14)5-15/h1-3,7,14-15H,4-5H2,(H,12,16)
InChIKeyJZVKOKSJLZALRA-UHFFFAOYSA-N
XLogP0.33
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779
2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
CID 70432634
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide (CID 82780451) is 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide is O=C(NC(CO)CO)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
The InChIKey is JZVKOKSJLZALRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O5/c11-8-3-6(1-2-9(8)13(17)18)10(16)12-7(4-14)5-15/h1-3,7,14-15H,4-5H2,(H,12,16).
What are the key properties of 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide?
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide has a molecular weight of 274.66 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide is sourced from PubChem (CID 82780451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).